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Pull requests: pyscf/pyscf
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Fix shape handling for spinor 4-center integrals in getints4c
#3370
opened Aug 2, 2026 by
vandan-revanur
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Update vsap data: these are now from fractionally occupied exchange-only LDA calculations
#3367
opened Jul 31, 2026 by
susilehtola
Contributor
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Modify x2c tdscf tests due to numerical uncerntainty
#3365
opened Jul 30, 2026 by
sunqm
Collaborator
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security: allow disabling eval via environment variable
#3363
opened Jul 28, 2026 by
sunqm
Collaborator
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Add pob-DZVP-rev2 and pob-TZVP-rev2 all-electron solid-state basis sets
#3337
opened Jul 18, 2026 by
manassharma07
Contributor
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Fix basis projection in nearly linearly dependent basis sets
#3333
opened Jul 17, 2026 by
jeanwsr
Collaborator
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Implement density-based basis set correction (DBBSC)
#3268
opened Jun 17, 2026 by
foxtran
Contributor
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add AOCache for pbc fftdf dft gradient and response function
#3256
opened Jun 12, 2026 by
Warlocat
Contributor
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Add support for having ECPs in MM embedding
#3172
opened Mar 24, 2026 by
bogdanoff
Contributor
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Change default breaksym to False in _from_rhf_init_dm to improve GHF convergence
#3057
opened Nov 21, 2025 by
puzhichen
Contributor
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Use the logger instead of stderr for warnings in the pbc modules
#2316
opened Jul 12, 2024 by
william-dawson
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WIP: implement the superposition of fitted atomic potentials guess
#566
opened Mar 24, 2020 by
susilehtola
Contributor
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